Revision of model parameters for kappa-type charge transfer salts: an ab initio study

Details Revision of model parameters for kappa-type charge transfer salts: an ab initio study Revision of model parameters for kappa-type charge transfer salts: an ab initio study

2009-04-02

arxiv.org/abs/0904.0302v2

Phys. Rev. Lett. 103, 067007 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

Accepted for pupblication in Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.103.067004

Intense experimental and theoretical studies have demonstrated that the anisotropic triangular lattice as realized in the kappa-(BEDT-TTF)2X family of organic charge transfer (CT) salts yields a complex phase diagram with magnetic, superconducting, Mott insulating and even spin liquid phases. With extensive density functional theory (DFT) calculations we refresh the link between manybody theory and experiment by determining hopping parameters of the underlying Hubbard model. This leads us to revise the widely used semiempirical parameters in the direction of less frustrated, more anisotropic triangular lattices. The implications of these results on the systems' description are discussed.

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